N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide

C22H36N4O2 — CID 22875389

IUPACN-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide
SMILES[H]/N=C(\N)[C@](N)(Cc1ccccc1)C(=O)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C22H36N4O2/c1-2-3-4-5-6-7-8-9-13-16-19(27)26-21(28)22(25,20(23)24)17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17,25H2,1H3,(H3,23,24)(H,26,27,28)/t22-/m1/s1
InChIKeyCCGXNAUPWMATPP-JOCHJYFZSA-N
MW388.56 g/mol
LogP3.43
Rot. Bonds14

About N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide

N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide (PubChem CID 22875389) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide.

Molecular Properties

Compound NameN-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide
PubChem CID22875389
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC NameN-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide
SMILES[H]/N=C(\N)[C@](N)(Cc1ccccc1)C(=O)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C22H36N4O2/c1-2-3-4-5-6-7-8-9-13-16-19(27)26-21(28)22(25,20(23)24)17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17,25H2,1H3,(H3,23,24)(H,26,27,28)/t22-/m1/s1
InChIKeyCCGXNAUPWMATPP-JOCHJYFZSA-N
XLogP3.43
TPSA122.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride
CID 140515646
N-(2-phenylacetyl)octadecanamide
CID 175258087
N-benzylundecanamide
CID 5078198
(2R)-2-amino-2-methyl-3-phenylpropanimidamide
CID 70333912
N-(1,2-diphenylpropan-2-yl)hexanamide
CID 139775131
N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide
CID 54252506
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
N-octanoyloctanamide;hydrobromide
CID 175059894
N-phenylmethoxyhexanamide
CID 60717350
formamide;N-phenylheptanamide
CID 143464966
N'-benzylhexadecanehydrazide
CID 154391297

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide?
The IUPAC name of N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide (CID 22875389) is N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide.
What is the SMILES notation for N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide?
The canonical SMILES for N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide is [H]/N=C(\N)[C@](N)(Cc1ccccc1)C(=O)NC(=O)CCCCCCCCCCC.
What is the InChIKey of N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide?
The InChIKey is CCGXNAUPWMATPP-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-2-3-4-5-6-7-8-9-13-16-19(27)26-21(28)22(25,20(23)24)17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17,25H2,1H3,(H3,23,24)(H,26,27,28)/t22-/m1/s1.
What are the key properties of N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide?
N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide has a molecular weight of 388.56 g/mol, XLogP of 3.43, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide is sourced from PubChem (CID 22875389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).